./iterations/neb0_image03_iter63.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
Spin double 0.0
WyckoffPosition int -1
@end
@data
14 {} {0.848474980663 0.30721266121 0.0630490773575} Si1 1 0.0 1
14 {} {0.848894110372 0.385270315281 0.444888911329} Si2 2 0.0 1
14 {} {0.0984520967706 0.307094817663 0.193148140444} Si3 3 0.0 1
14 {} {0.0986428820346 0.383353463786 0.318107986508} Si4 4 0.0 1
14 {} {0.856098851676 0.540944130944 0.43679010911} Si5 5 0.0 1
14 {} {0.103316645093 0.537497651188 0.30745145038} Si6 6 0.0 1
14 {} {0.850652701072 0.45895869391 0.064550812461} Si7 7 0.0 1
14 {} {0.845216932073 0.229348317168 0.442137271704} Si8 8 0.0 1
14 {} {0.0994933353049 0.458481992823 0.193087021076} Si9 9 0.0 1
14 {} {0.0951074611619 0.22859742267 0.31403638566} Si10 10 0.0 1
8 {} {0.353548263096 0.592942265342 0.522821505567} O1 11 0.0 1
14 {} {0.332225273638 0.657290167313 0.528429058549} Si11 12 0.0 1
8 {} {0.110963117148 0.589768895797 0.211894824842} O2 13 0.0 1
1 {} {0.011240974364 0.59334582165 0.151334296107} H1 14 0.0 1
8 {} {0.334243162204 0.17800158748 0.541097594402} O3 15 0.0 1
1 {} {0.933251361158 0.174776383483 0.601509652816} H2 16 0.0 1
8 {} {0.0839341135921 0.176895170843 0.216058619349} O4 17 0.0 1
1 {} {0.182826455165 0.173352345142 0.155849750244} H3 18 0.0 1
14 {} {0.848942290458 0.307720801094 0.564639735527} Si12 19 0.0 1
14 {} {0.849456874 0.383920516191 0.939045710423} Si13 20 0.0 1
14 {} {0.0990842905728 0.308365723189 0.693861985359} Si14 21 0.0 1
14 {} {0.0994235991648 0.386609947009 0.812225836288} Si15 22 0.0 1
14 {} {0.850952478513 0.537826975214 0.949057841844} Si16 23 0.0 1
14 {} {0.102142791756 0.541573837864 0.824761187591} Si17 24 0.0 1
14 {} {0.850078468968 0.463964565164 0.562936136577} Si18 25 0.0 1
14 {} {0.845161304295 0.228512153639 0.942566138062} Si19 26 0.0 1
14 {} {0.0991210145553 0.465331338308 0.693369221192} Si20 27 0.0 1
14 {} {0.095292336229 0.229468189474 0.814789085323} Si21 28 0.0 1
8 {} {0.362941996311 0.588785830516 0.0474579481273} O5 29 0.0 1
1 {} {0.262321031568 0.593861559601 0.10641764485} H4 30 0.0 1
8 {} {0.12553618056 0.598959435971 0.753605223157} O6 31 0.0 1
1 {} {0.0277045946725 0.622034906749 0.736165704361} H5 32 0.0 1
8 {} {0.334080979533 0.17690531623 0.0410247739868} O7 33 0.0 1
1 {} {0.933012812167 0.173444668466 0.101170868023} H6 34 0.0 1
8 {} {0.0842900401869 0.178573319045 0.714573422623} O8 35 0.0 1
1 {} {0.183573402223 0.175027736472 0.65452634164} H7 36 0.0 1
14 {} {0.348305367099 0.30705845911 0.0630295555341} Si22 37 0.0 1
14 {} {0.348769802141 0.385445630806 0.44460925786} Si23 38 0.0 1
14 {} {0.598296176552 0.307182387028 0.193157716929} Si24 39 0.0 1
14 {} {0.599029251327 0.383615414633 0.317906886987} Si25 40 0.0 1
14 {} {0.353911437475 0.539980985226 0.4342846195} Si26 41 0.0 1
14 {} {0.606557731447 0.538319289368 0.30867194916} Si27 42 0.0 1
14 {} {0.35050695768 0.458020883615 0.0671733937137} Si28 43 0.0 1
14 {} {0.345151640684 0.229303632775 0.442014778328} Si29 44 0.0 1
14 {} {0.60191794083 0.459015527655 0.193351151698} Si30 45 0.0 1
14 {} {0.595150358903 0.228654939066 0.314083279856} Si31 46 0.0 1
8 {} {0.854018152773 0.593512061297 0.527348275883} O9 47 0.0 1
1 {} {0.938498691327 0.622231118566 0.518362280171} H8 48 0.0 1
8 {} {0.614376680104 0.59016883568 0.21202266479} O10 49 0.0 1
1 {} {0.513088121634 0.594020544071 0.152757429065} H9 50 0.0 1
8 {} {0.834063238871 0.178088200364 0.541327078359} O11 51 0.0 1
1 {} {0.43337686449 0.174521951738 0.601249659208} H10 52 0.0 1
8 {} {0.584225346615 0.176990659748 0.215988103496} O12 53 0.0 1
1 {} {0.683104734588 0.173516310298 0.155725095372} H11 54 0.0 1
14 {} {0.348666038388 0.307816485507 0.564168719828} Si32 55 0.0 1
14 {} {0.349190956045 0.383692778505 0.939364804618} Si33 56 0.0 1
14 {} {0.598573251669 0.307916711432 0.693470470485} Si34 57 0.0 1
14 {} {0.599184825489 0.38579920046 0.812423425216} Si35 58 0.0 1
14 {} {0.350708916868 0.536508865676 0.952332618033} Si36 59 0.0 1
14 {} {0.598452700524 0.539369746577 0.82454695926} Si37 60 0.0 1
14 {} {0.34885273776 0.463812959688 0.563324567876} Si38 61 0.0 1
14 {} {0.345156543597 0.228458704986 0.942658900455} Si39 62 0.0 1
14 {} {0.599344102756 0.464078860504 0.692540151764} Si40 63 0.0 1
14 {} {0.595082018876 0.229277273652 0.814738477889} Si41 64 0.0 1
8 {} {0.861773894725 0.589998442292 0.0448519594355} O13 65 0.0 1
1 {} {0.761523345486 0.594244447787 0.10480986453} H12 66 0.0 1
8 {} {0.593854595552 0.594315381394 0.743586307198} O14 67 0.0 1
14 {} {0.596959244053 0.658962080165 0.743257293166} Si42 68 0.0 1
8 {} {0.834106531619 0.176946474483 0.0409355139913} O15 69 0.0 1
1 {} {0.432974988537 0.173443449387 0.101267882646} H13 70 0.0 1
8 {} {0.584206493736 0.1783017149 0.71477438569} O16 71 0.0 1
1 {} {0.683444440888 0.174909899365 0.654628110389} H14 72 0.0 1
7 {} {0.44928421301 0.683736396846 0.644081263219} N 73 0.0 1
1 {} {0.438122236705 0.725823191203 0.650729184937} H16 74 0.0 1
9 {} {0.797704179935 0.674871693737 0.71828603399} F4 75 0.0 1
9 {} {0.365295207478 0.6799415407 0.39305944841} F5 76 0.0 1
9 {} {0.560258831201 0.679378472793 0.880356501113} F3 77 0.0 1
9 {} {0.124891689877 0.667750088376 0.54626696956} F1 78 0.0 1
9 {} {0.454778845467 0.785810898615 0.639298447046} F2 79 0.0 1
9 {} {0.581604046418 0.765602800853 0.512992665197} F6 80 0.0 1
@end
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Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end